MMsINC Database Search


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MMsINC code: MMs02316474

Type: Neutral
Formula: C₁₈H₂₂O₈

SMILES:

O(C(=O)c1cc(C(OCC)=O)c(cc1C(OCC)=O)C(OCC)=O)CC

InChI:

InChI=1/C18H22O8/c1-5-23-15(19)11-9-13(17(21)25-7-3)14(18(22)26-8-4)10-12(11)16(20)24-6-2/h9-10H,5-8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0882 kcal/mol

Physical Properties
Molecular Weight: 366.366 g/mol	logS: -4.22064	SlogP: 2.3934	Reactive groups: 0

Topological Properties
Globularity: 0.042775	Sterimol/B1: 2.74238	Sterimol/B2: 3.23007	Sterimol/B3: 4.00908
Sterimol/B4: 11.1557	Sterimol/L: 14.1243

Surface and Volume Properties
Accessible surface: 692.934	Positive charged surface: 493.918	Negative charged surface: 199.016	Volume: 339.75
Hydrophobic surface: 488.688	Hydrophilic surface: 204.246

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.